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NANOSIN-ZINC04257038

 MMsINC code: MMs02205138
Type: Neutral
Formula: C22H28N4O6
SMILES:   O1CCN(CCOCCN(CC1)Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C22H28N4O6/c27-25(28)21-5-1-19(2-6-21)17-23-9-13-31-15-11-24(12-16-32-14-10-23)18-20-3-7-22(8-4-20)26(29)30/h1-8H,9-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=602.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.488 g/mol  logS: -4.9367  SlogP: 3.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228593  Sterimol/B1: 2.52471  Sterimol/B2: 5.36737  Sterimol/B3: 6.11717
  Sterimol/B4: 6.93364  Sterimol/L: 13.8838 
 
 Surface and Volume Properties
  Accessible surface: 627.145  Positive charged surface: 362.808  Negative charged surface: 264.337  Volume: 390.375
  Hydrophobic surface: 443.05  Hydrophilic surface: 184.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.